
 CHEMBL346694

 56 58  0  0  0  0  0  0  0  0999 V2000
    3.2288    0.1037    2.3911 C   0  0  0  0  0
    2.5101    1.0260    1.5765 O   0  0  0  0  0
    3.2498    1.7899    0.7104 C   0  0  0  0  0
    2.6556    2.9576    0.2149 C   0  0  0  0  0
    3.3364    3.7524   -0.7160 C   0  0  0  0  0
    4.6270    3.4081   -1.1270 C   0  0  0  0  0
    5.2542    2.2807   -0.5946 C   0  0  0  0  0
    4.5438    1.4583    0.2888 C   0  0  0  0  0
    6.5867    2.0232   -0.9794 N   0  0  0  0  0
    7.4817    1.2019   -0.3089 C   0  0  0  0  0
    7.2625    0.6142    0.7500 O   0  0  0  0  0
    8.8022    1.0149   -1.0326 C   0  0  0  0  0
    9.6945    2.5935   -1.1990 S   0  0  0  0  0
   11.2346    1.9574   -1.8346 C   0  0  0  0  0
   11.2964    1.3559   -3.0948 C   0  0  0  0  0
   12.4955    0.8070   -3.5658 C   0  0  0  0  0
   13.6431    0.8462   -2.7740 C   0  0  0  0  0
   13.5903    1.4925   -1.5350 C   0  0  0  0  0
   12.3946    2.0447   -1.0646 C   0  0  0  0  0
   14.8580    0.3055   -3.0797 O   0  0  0  0  0
   14.9268   -0.5777   -4.1865 C   0  0  0  0  0
   14.8303    0.1033   -5.3481 F   0  0  0  0  0
   16.1216   -1.2090   -4.1640 F   0  0  0  0  0
   13.9600   -1.5199   -4.1379 F   0  0  0  0  0
    1.3349    3.3887    0.7269 C   0  0  0  0  0
    0.8262    4.5374    0.4058 N   0  0  0  0  0
   -0.3596    4.8325    0.9889 N   0  0  0  0  0
   -1.0507    6.0242    0.8732 C   0  0  0  0  0
   -2.1282    6.1248    1.4674 O   0  0  0  0  0
   -0.5563    7.1907    0.0695 C   0  0  0  0  0
    0.6815    7.2607   -0.5766 C   0  0  0  0  0
    1.0461    8.3948   -1.3098 C   0  0  0  0  0
    0.1805    9.4857   -1.3958 C   0  0  0  0  0
   -1.0492    9.4466   -0.7470 C   0  0  0  0  0
   -1.4118    8.3051   -0.0230 C   0  0  0  0  0
    0.5403   10.5922   -2.1128 O   0  0  0  0  0
    2.5840    8.4029   -2.0990 Cl  0  0  0  0  0
    2.5230   -0.3241    3.1091 H   0  0  0  0  0
    4.0183    0.6099    2.9566 H   0  0  0  0  0
    3.6313   -0.7218    1.7956 H   0  0  0  0  0
    2.8792    4.6556   -1.1136 H   0  0  0  0  0
    5.1399    4.0589   -1.8322 H   0  0  0  0  0
    5.0018    0.5399    0.6355 H   0  0  0  0  0
    6.9870    2.6313   -1.6865 H   0  0  0  0  0
    8.6023    0.5789   -2.0168 H   0  0  0  0  0
    9.4105    0.3091   -0.4563 H   0  0  0  0  0
   10.4125    1.3033   -3.7261 H   0  0  0  0  0
   12.4890    0.3516   -4.5522 H   0  0  0  0  0
   14.4845    1.5529   -0.9177 H   0  0  0  0  0
   12.3800    2.5242   -0.0887 H   0  0  0  0  0
    0.8128    2.7082    1.4233 H   0  0  0  0  0
   -0.8072    4.1438    1.5868 H   0  0  0  0  0
    1.3949    6.4518   -0.5260 H   0  0  0  0  0
   -1.7386   10.2845   -0.7896 H   0  0  0  0  0
   -2.3794    8.2919    0.4786 H   0  0  0  0  0
   -0.1769   11.2456   -2.0798 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  5  6  2  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 45  1  0  0  0
 12 46  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 47  1  0  0  0
 16 17  2  0  0  0
 16 48  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 49  1  0  0  0
 19 50  1  0  0  0
 20 21  1  0  0  0
 21 24  1  0  0  0
 21 23  1  0  0  0
 21 22  1  0  0  0
 25 26  2  0  0  0
 25 51  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 52  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 53  1  0  0  0
 32 33  2  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 33 36  1  0  0  0
 34 35  2  0  0  0
 34 54  1  0  0  0
 35 55  1  0  0  0
 36 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL346694

>  <PubChem CID>
10907780

>  <Formula>
C24H19ClF3N3O5S

>  <Molecular Weight>
553.937000

>  <IUPAC Name>
3-chloro-4-hydroxy-N-[(E)-[2-methoxy-4-[[2-[4-(trifluoromethoxy)phenyl]sulfanylacetyl]amino]phenyl]methylideneamino]benzamide

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
COC1=C(C=CC(=C1)NC(=O)CSC2=CC=C(C=C2)OC(F)(F)F)C=NNC(=O)C3=CC(=C(C=C3)O)Cl

>  <Isomeric SMILES>
COC1=C(C=CC(=C1)NC(=O)CSC2=CC=C(C=C2)OC(F)(F)F)/C=N/NC(=O)C3=CC(=C(C=C3)O)Cl

>  <InChI Std. ID>
InChI=1S/C24H19ClF3N3O5S/c1-35-21-11-16(30-22(33)13-37-18-7-5-17(6-8-18)36-24(26,27)28)4-2-15(21)12-29-31-23(34)14-3-9-20(32)19(25)10-14/h2-12,32H,13H2,1H3,(H,30,33)(H,31,34)/b29-12+

>  <InChI Key>
CFYJQUAXHBEEGM-XKJRVUDJSA-N

